Materials Data on V4ZnCu3O14 by Materials Project
V4Cu3ZnO14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom.